Journal of the Physical Society of Japan
Online ISSN : 1347-4073
Print ISSN : 0031-9015
ISSN-L : 0031-9015
Isotope Effect on Hydrogen (Deuterium)-Absorbing Pt Clusters Calculated by the Multi-Component Molecular Orbital Method
Takayoshi IshimotoMasanori TachikawaHiroaki TokiwaUmpei Nagashima
ジャーナル 認証あり

2005 年 74 巻 11 号 p. 3112-3116


We analyzed isotope effects on the geometrical and electronic relaxations of hydrogen/deuterium-absorbing PtnH(D) (n=1–4, 6) clusters using the first principles multi-component molecular orbital (MC_MO) method, which can take into account the quantum effect of the proton/deuteron. The average of Pt–Pt bond distances of the PtnH clusters was calculated to be no more than 0.004 Å longer than the bond distances of corresponding PtnD clusters. Calculations on PtnH(D)2 (n=2–4, 6) clusters clearly demonstrated that significant geometrical differences between Pt–Pt bond distances caused by the isotope effect depend on the number of hydrogen/deuterium atoms. Slight relaxation of the electronic charge densities was observed by the replacement from H to D. The exponent values indicate that the distribution of the wavefunction of proton and deuteron reflected the geometrical changes and electronic charge densities around the proton and deuteron.



© The Physical Society of Japan 2005
前の記事 次の記事